PRD_002316

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Summary

Name:Apollo peptide
Formula:C46 H68 N8 O7
Molecular weight:845.082
Component type:peptide-like
Polymer sequences:3FB, PHE, B8R, LEU, ALA, PRO
Non-polymer components:
BIRD class:Inhibitor
Represented as:polymer
Compound Details:
Description:

ProgramVersionName
OpenEye OEToolkits2.0.7(3~{S},6~{S},9~{S},17~{R},20~{S})-9-[[(2~{S})-2-[[(3~{S})-3-azanyl-4-phenyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-~{N},~{N},3-trimethyl-6-(2-methylpropyl)-2,5,8,19-tetrakis(oxidanylidene)-1,4,7,18-tetrazabicyclo[18.3.0]tricosane-17-carboxamide

TypeProgramVersionDescriptior
SMILES_CANONICALCACTVS3.385CC(C)C[C@@H]1NC(=O)[C@H](CCCCCCC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O)C(=O)N(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)C[C@@H](N)Cc4ccccc4
SMILESCACTVS3.385CC(C)C[CH]1NC(=O)[CH](CCCCCCC[CH](NC(=O)[CH]2CCCN2C(=O)[CH](C)NC1=O)C(=O)N(C)C)NC(=O)[CH](Cc3ccccc3)NC(=O)C[CH](N)Cc4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCCCC[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)C[C@H](Cc4ccccc4)N)C(=O)N(C)C
SMILESOpenEye OEToolkits2.0.7CC1C(=O)N2CCCC2C(=O)NC(CCCCCCCC(C(=O)NC(C(=O)N1)CC(C)C)NC(=O)C(Cc3ccccc3)NC(=O)CC(Cc4ccccc4)N)C(=O)N(C)C
171588
PDB entries from 2020-11-25